CsMn2N3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029801 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CsMn2N3

MP-ID

mp-1029801

Elements

Sites

Density

3.6393

g/cm³

Volume

519.79

Å³

Cell a

8.0691

Cell b

8.0691

Cell c

9.6698

α Angle

75.65

β Angle

75.65

γ Angle

112.65

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.87	6.8763	18.4	(1,0,0)
13.01	6.8035	8.5	(1,0,1)
13.19	6.7149	33.2	(1,-1,0)
16.71	5.3043	1.8	(1,-1,1)
19.61	4.5274	22.9	(1,0,2)
20.54	4.3250	28.7	(0,0,2)
22.21	4.0026	22.8	(1,1,0)
22.54	3.9455	35.6	(1,1,2)
22.76	3.9072	100.0	(2,-1,0)
22.84	3.8937	21.3	(2,-1,1)
23.90	3.7231	15.0	(2,0,1)
24.48	3.6361	17.1	(1,-1,2)
25.91	3.4381	21.2	(2,0,0)
26.20	3.4018	12.8	(2,0,2)
26.55	3.3575	2.7	(2,-2,0)
27.01	3.3009	44.4	(2,-1,-1)
27.22	3.2766	32.5	(2,-1,2)
28.28	3.1555	24.8	(1,0,-2)
28.61	3.1204	1.1	(1,0,3)
31.24	2.8632	3.4	(2,1,2)
31.95	2.8015	4.7	(2,0,3)
33.37	2.6854	10.5	(3,-1,1)
33.83	2.6494	4.3	(1,-1,3)
34.12	2.6281	8.1	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.26995

eV/atom

Energy/atom

-13.91352

eV/atom

Energy above Hull

0.0442

eV/atom

Uncorrected Energy

-7.5585

eV/atom

Volume/atom

21.66

Å³

c/a Ratio

1.1984

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.150%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9077

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.462

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (3)

aaacgpmq aaaclrjo aaadzvda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029801

Reference Citation

The crystal structure and related material properties of CsMn2N3 were obtained from the Materials Project database (MP-ID: mp-1029801, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CsMn2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06914269
_cell_length_b   8.06914269
_cell_length_c   9.66984141
_cell_angle_alpha   75.64915228
_cell_angle_beta   75.64915228
_cell_angle_gamma   112.64543109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMn2N3
_chemical_formula_sum   'Cs4 Mn8 N12'
_cell_volume   519.79495870
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.71292700  0.28707300  0.75000000  1.0
  Cs  Cs1  1  0.28707300  0.71292700  0.25000000  1.0
  Cs  Cs2  1  0.36543000  0.63457000  0.75000000  1.0
  Cs  Cs3  1  0.63457000  0.36543000  0.25000000  1.0
  Mn  Mn4  1  0.86526900  0.86333900  0.84822700  1.0
  Mn  Mn5  1  0.13666100  0.13473100  0.65177300  1.0
  Mn  Mn6  1  0.13473100  0.13666100  0.15177300  1.0
  Mn  Mn7  1  0.86333900  0.86526900  0.34822700  1.0
  Mn  Mn8  1  0.92136500  0.82961700  0.57954900  1.0
  Mn  Mn9  1  0.17038300  0.07863500  0.92045100  1.0
  Mn  Mn10  1  0.07863500  0.17038300  0.42045100  1.0
  Mn  Mn11  1  0.82961700  0.92136500  0.07954900  1.0
  N  N12  1  0.70204900  0.92141500  0.95315000  1.0
  N  N13  1  0.07858500  0.29795100  0.54685000  1.0
  N  N14  1  0.29795100  0.07858500  0.04685000  1.0
  N  N15  1  0.92141500  0.70204900  0.45315000  1.0
  N  N16  1  0.76937700  0.68825300  0.77434800  1.0
  N  N17  1  0.31174700  0.23062300  0.72565200  1.0
  N  N18  1  0.23062300  0.31174700  0.22565200  1.0
  N  N19  1  0.68825300  0.76937700  0.27434800  1.0
  N  N20  1  0.17254900  0.01587700  0.52100400  1.0
  N  N21  1  0.98412300  0.82745100  0.97899600  1.0
  N  N22  1  0.82745100  0.98412300  0.47899600  1.0
  N  N23  1  0.01587700  0.17254900  0.02100400  1.0

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